methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C16H28N3O4+ — CID 11929719

IUPACmethyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H]1CCCCC1C
InChIInChI=1S/C16H27N3O4/c1-11-5-3-4-6-12(11)18-14(20)10-19-8-7-17-16(22)13(19)9-15(21)23-2/h11-13H,3-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t11?,12-,13-/m0/s1
InChIKeyCFJLDLKZYBRCLH-SPOOISQMSA-O
MW326.42 g/mol
LogP-1.37
Rot. Bonds5

About methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 11929719) has the molecular formula C16H28N3O4+ and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID11929719
Molecular FormulaC16H28N3O4+
Molecular Weight326.42 g/mol
Exact Mass326.21
IUPAC Namemethyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H]1CCCCC1C
InChIInChI=1S/C16H27N3O4/c1-11-5-3-4-6-12(11)18-14(20)10-19-8-7-17-16(22)13(19)9-15(21)23-2/h11-13H,3-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t11?,12-,13-/m0/s1
InChIKeyCFJLDLKZYBRCLH-SPOOISQMSA-O
XLogP-1.37
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 11929719) is methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H]1CCCCC1C.
What is the InChIKey of methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is CFJLDLKZYBRCLH-SPOOISQMSA-O. The full InChI is InChI=1S/C16H27N3O4/c1-11-5-3-4-6-12(11)18-14(20)10-19-8-7-17-16(22)13(19)9-15(21)23-2/h11-13H,3-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t11?,12-,13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 326.42 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 11929719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).